5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

• ChemBase ID: 286528
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(=O)c2c([nH]c(=O)[nH]1)CCC2C
• Canonical SMILES: CC1CCc2c1c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H10N2O2/c1-4-2-3-5-6(4)7(11)10-8(12)9-5/h4H,2-3H2,1H3,(H2,9,10,11,12)
• InChIKey: NVQZFEBDEQAZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1H,3H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• Synonyms: 5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD21602830
• PubChem SID: 180672059
• PubChem CID: 73994886

CALCULATED PROPERTIES

• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.274391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.08814057
• LogD (pH = 7.4): 0.08757483
• Log P: 0.08814779
• Molar Refractivity: 43.4159 cm^3
• Polarizability: 16.236818 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%